CID 57349574

Schembl32689237

Structural Information

Molecular Formula

C₁₄H₂₀O

SMILES

CCCCC(=CC1CC2CC1C=C2)C=O

InChI

InChI=1S/C14H20O/c1-2-3-4-12(10-15)9-14-8-11-5-6-13(14)7-11/h5-6,9-11,13-14H,2-4,7-8H2,1H3

InChIKey

JQKLBMYWUWDXRL-UHFFFAOYSA-N

Compound name

2-(2-bicyclo[2.2.1]hept-5-enylmethylidene)hexanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 204.15141 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.158686	153.6
[M+Na]+	227.140628	159.6
[M-H]-	203.144134	155.8
[M+NH4]+	222.185233	177.8
[M+K]+	243.114568	156.1
[M+H-H2O]+	187.148670	148.8
[M+HCOO]-	249.149611	174.2
[M+CH3COO]-	263.165261	187.8
[M+Na-2H]-	225.126076	154.2
[M]+	204.15086142	154.2
[M]-	204.15195858	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe